Finite temperature behavior of H+(H2O)6 and H+(H2O)8

被引：47

作者：

Christie, RA

Jordan, KD ^{[1
]}

机构：

[1] Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA

[2] Univ Pittsburgh, Ctr Mat & Mol Simulat, Pittsburgh, PA 15260 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2002年 / 106卷 / 33期

关键词：

D O I：

10.1021/jp0209042

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The finite temperature behavior of H+(H2O)(6) and H+(H2O)(8) is investigated by means of parallel tempering Monte Carlo simulations in conjunction with the multistate empirical valence-bond method for describing the interactions. The temperature dependence of the constant volume configurational heat capacity, Cv(T), of H+(H2O)(8) reveals two sharp transitions, whereas that of H+(H2O)(6) is devoid of sharp structure.

引用

页码：8376 / 8381

页数：6

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